[Pw_forum] structural relaxation with espresso 2.1.2 in parallel

[Matteo Cococcioni]

Hi Konstantin

and thank you very much for your suggestion. I apology with the whole pwscf
community for bothering with known and solved problems.

Matteo 



Quoting Konstantin Kudin <konstantin_kudin at yahoo.com>:

>  Dear Matteo,
> 
>  This is a known issue. See this link for details:
> 
> http://www.democritos.it/pipermail/pw_forum/2005-January/001923.html
> 
>  Kostya
> 
> --- Matteo Cococcioni <matteoc at MIT.EDU> wrote:
> 
> > 
> > Dear pwscf users
> > 
> > in our lab we have found some problems in doing structural relaxation
> > with the
> > latest version of the espresso package (2.1.2). We find that, using
> > bfgs (or
> > old-bfgs) algorithm, the structural optimization sistematically stops
> > after the
> > second ionic step. The process doesn't crash but freezes without any
> > error
> > message, after writing:
> > 
> >      NEW-OLD atomic charge density approx. for the potential
> >                                                               
> > We are compiling the code with the latest intel compiler
> > (ifc_8.1.023) and using
> > the lam mpi parallel environment (lam 7.0.6 compiled with icc_8.1.026
> > besides
> > the above fortran compiler).
> > 
> > The problem only appears in parallel jobs and seems to be somehow
> > related to the
> > architecture of the machine. In fact it only shows up if we run the
> > job on more
> > than one node. On the contrary, if we run a parallel job on the two
> > proc of a
> > dual xeon for instance, the problem doesn't appear.
> > 
> > We have tried to increase the parameter mp_msgsiz_max in the
> > Modules/mp.f90
> > routine as suggested few days ago by Paul Tangney and Paolo
> > Giannozzi, but it
> > didn't solve the problem. Actually the problem seems to be unrelated
> > to the
> > size of the system: we tried with very small ones (as the one whose
> > input is
> > attached below) and we had the same situation.
> > 
> > We thought it could be a problem related to the use of several local
> > disks on
> > different machines, but using a shared directory as outdir didn't
> > help. 
> > 
> > Does anyone have any idea to solve this problem?
> > 
> > Many thanks in advance for any help.
> > 
> > Best regards,
> > 
> > Matteo
> > 
> >                   
> > 
> > %%%%%%%%%%%%%%%%%%%%%% Input file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > 
> >  &control
> >     calculation = 'relax'
> >     restart_mode='from_scratch'
> >     nstep=20
> >     iprint=10
> >     outdir='./'
> >     pseudo_dir = './'
> >  /
> >  &system
> >     ibrav=  8
> >     celldm(1) = 4.0d0
> >     celldm(2) = 1.0d0
> >     celldm(3) = 2.0d0
> >     nat=  2
> >     ntyp= 2
> >     nelec=10
> >     nbnd=10
> >     nspin = 2
> >     ecutwfc =25.0
> >     ecutrho =200.0
> >     occupations = 'smearing'
> >     degauss=0.0024
> >     xc_type = 'PBE'
> >     starting_magnetization(1)=0.0
> >  /
> >  &electrons
> >     electron_maxstep = 200
> >     mixing_beta = 0.3
> >     conv_thr =  1.0d-8
> >  /
> >  &ions
> >  /
> > ATOMIC_SPECIES
> >  C 12.0107d0 CUSPBE.RRKJ3
> >  O 15.9994d0 O.PBE.US.RRKJ3
> > ATOMIC_POSITIONS {bohr}
> >   C  2.0 2.0 2.0  1 1 1
> >   O  2.0 2.0 5.0  1 1 1
> > K_POINTS {automatic}
> > 1 1 1 0 0 0
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> 
> 
> 
> 		
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